dftb-Hirschfeld charges not available

Kit Tang scott... at gmail.com
Fri Sep 8 10:35:42 UTC 2017


Dear CP2K expert,

i am currently optimizing my molecule by using DFTB method.

i found there is an error as per below captured:

 *** 18:27:03 WARNING in qs_scf_post_dftb:scf_post_calculation_dftb :: ***
 *** UNIMPLEMENTED, Hirschfeld charges not available for DFTB method.  ***

although i will not stop my calculation, is there any way to disable this 
error in my output file?

i didnt request any print for Hirschfeld in  /FORCE_EVAL/ DFT/ PRINT / 
HIRSHFELD

below is my truncated input.

&DFT
  MULTIPLICITY 2
                CHARGE -1
LSD
                &SIC
                        ORBITAL_SET UNPAIRED
                        SIC_METHOD MAURI_SPZ
                        SIC_SCALING_A 0.3
                        SIC_SCALING_B 0.2
                &END SIC
&QS
     METHOD DFTB
      &DFTB
        SELF_CONSISTENT    T
        DO_EWALD           F
        DIAGONAL_DFTB3     T
        DISPERSION         T
        &PARAMETER
          PARAM_FILE_PATH  
          PARAM_FILE_NAME  
          UFF_FORCE_FIELD  uff_table
        &END PARAMETER
      &END DFTB
&END QS

&SCF
EPS_SCF 5.0E-6
SCF_GUESS ATOMIC
MAX_SCF 50
      &OT
        MINIMIZER DIIS
        PRECONDITIONER FULL_SINGLE_INVERSE
&END OT
      &OUTER_SCF
        EPS_SCF 1.0E-6
        MAX_SCF 5
      &END
&END SCF
                &POISSON
                        PERIODIC NONE
                        POISSON_SOLVER MT
                &END POISSON
&END DFT

Rgds
Alfred
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